3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
17 17 0 1 0 0 0 0 0999 V2000
1.7128 0.1580 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2906 -1.1367 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 -0.6818 -0.6318 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 1.6046 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 0.4022 -0.5646 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2244 1.0139 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3338 -0.3936 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 -0.9665 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 0.5140 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4735 2.0204 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 2.3985 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1548 1.5660 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9819 0.9691 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 -1.5778 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 -0.8587 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 -1.8977 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 -1.0184 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 7 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxypyrrolidin-2-one
4.2 InChl
InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)
4.3 InChlKey
VULIHENHKGDFAB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1CCC(=O)N1
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 生地黄 |
Fresh rehmannia root |
Radix Rehmanniae |
| 紫檀 |
Burmacoast Padauk |
Pterocarpus indicus |
7. 相关靶点
8. 相关疾病